ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate

C22H34O5 — CID 73040885

IUPACethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
SMILESCCCCCCCCC(=Cc1c(OC)cc(OC)cc1OC)C(=O)OCC
InChIInChI=1S/C22H34O5/c1-6-8-9-10-11-12-13-17(22(23)27-7-2)14-19-20(25-4)15-18(24-3)16-21(19)26-5/h14-16H,6-13H2,1-5H3
InChIKeyVJVDQPFWHJFESS-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.41
Rot. Bonds13

About ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate

ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate (PubChem CID 73040885) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
PubChem CID73040885
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nameethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
SMILESCCCCCCCCC(=Cc1c(OC)cc(OC)cc1OC)C(=O)OCC
InChIInChI=1S/C22H34O5/c1-6-8-9-10-11-12-13-17(22(23)27-7-2)14-19-20(25-4)15-18(24-3)16-21(19)26-5/h14-16H,6-13H2,1-5H3
InChIKeyVJVDQPFWHJFESS-UHFFFAOYSA-N
XLogP5.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
ethyl (E,2Z)-4-methyl-3-oxo-5-phenyl-2-[(2,4,6-trimethoxyphenyl)methylidene]pent-4-enoate
CID 16724616
diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate
CID 132570382
(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate?
The IUPAC name of ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate (CID 73040885) is ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate.
What is the SMILES notation for ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate?
The canonical SMILES for ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate is CCCCCCCCC(=Cc1c(OC)cc(OC)cc1OC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate?
The InChIKey is VJVDQPFWHJFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-6-8-9-10-11-12-13-17(22(23)27-7-2)14-19-20(25-4)15-18(24-3)16-21(19)26-5/h14-16H,6-13H2,1-5H3.
What are the key properties of ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate?
ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate has a molecular weight of 378.51 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate is sourced from PubChem (CID 73040885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).